Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:52:01 UTC |
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Update Date | 2022-03-07 02:53:29 UTC |
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HMDB ID | HMDB0032819 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Gibberellin A113 |
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Description | Gibberellin A113, also known as 12α-hydroxy-ga15 or GA113, belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Based on a literature review a small amount of articles have been published on Gibberellin A113. |
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Structure | [H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,4S,5R,8R,9S,10S,11R)-4-Hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1,.0,.0,]octadecane-9-carboxylate | HMDB | 12alpha-Hydroxy-ga15 | HMDB | 12Α-hydroxy-ga15 | HMDB | GA113 | HMDB | Gibberellin A113 | HMDB |
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Chemical Formula | C20H26O5 |
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Average Molecular Weight | 346.423 |
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Monoisotopic Molecular Weight | 346.178023937 |
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IUPAC Name | (1R,2R,4S,5R,8R,9S,10S,11R)-4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid |
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Traditional Name | (1R,2R,4S,5R,8R,9S,10S,11R)-4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid |
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CAS Registry Number | 90806-31-8 |
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SMILES | [H][C@@]12C[C@H](O)[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 |
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InChI Identifier | InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 |
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InChI Key | ZCRLGANQNRMURE-SQLMURCQSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | C19-gibberellin 6-carboxylic acids |
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Alternative Parents | |
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Substituents | - 20-norgibberellane-6-carboxylic acid
- Diterpene lactone
- Delta_valerolactone
- Delta valerolactone
- Oxane
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 218.014 | 30932474 | DeepCCS | [M+Na]+ | 193.076 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Gibberellin A113,1TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O | 2830.2 | Semi standard non polar | 33892256 | Gibberellin A113,1TMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C | 2805.4 | Semi standard non polar | 33892256 | Gibberellin A113,2TMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C | 2787.4 | Semi standard non polar | 33892256 | Gibberellin A113,1TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O | 3062.9 | Semi standard non polar | 33892256 | Gibberellin A113,1TBDMS,isomer #2 | C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3062.8 | Semi standard non polar | 33892256 | Gibberellin A113,2TBDMS,isomer #1 | C=C1C[C@]23C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C | 3268.0 | Semi standard non polar | 33892256 |
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